Molecule card · MolClass #4493
111380-08-6
111380-08-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 4493
- InChIKey
- GFYCENKHMQJSCM-UHFFFAOYSA-N
- Canonical SMILES
- Cn2cnc(c1ccccc1)c2(N=O)
- Standard InChI
- InChI=1S/C10H9N3O/c1-13-7-11-9(10(13)12-14)8-5-3-2-4-6-8/h2-7H,1H3
- Stored Murcko scaffold
- n1c[nH]cc1-c2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 106232-36-4#4246
- 14953-63-0#8346
- 24828349#39529
- 24825739#44407
- 24812901#44643
- 857098#46510
- 17401620#46923
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 187.198 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.242
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 111380-08-6
Ames Categorization
Dataset #6 · 111380-08-6